Structure Database (LMSD)
Common Name
halosterol A
Systematic Name
(22R)-22-hydroxystigmast-4-en-3-one
Synonyms
- (22R,24R)-24-ethyl-3-oxo-cholest-4-ene-22-ol
LM ID
LMST01040256
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of halosterol A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LXRLKMAYPPIRJM-GACZPLPESA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27+,28-,29+/m0/s1
SMILES (Click to copy)
C(C)(C)[C@H](CC)C[C@@H](O)[C@@H](C)[C@]1([H])[C@@]2([C@]([H])([C@@]3([H])[C@]([C@@]4(C(CC3)=CC(CC4)=O)C)([H])CC2)CC1)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
473.12
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.49
Molar Refractivity
129.12
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Created at
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Updated at
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